Berlin 2014 – scientific programme
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MO: Fachverband Molekülphysik
MO 9: Theory 2: Molecular Dynamics & Quantum Chemistry
MO 9.7: Talk
Tuesday, March 18, 2014, 15:30–15:45, BEBEL SR144
A Relativistic Time-Dependent Density Functional study of the excited states of the mercury dimer — •Ossama Kullie — Institute for Physics, Department of Mathematics and Natural Science, Uni of Kassel. And Institute de Quantique Chimie, Uni Strasbourg, 4, rue de Blais Pascal, 67000 Strasbourg, France.
In this talk I present a time-dependent density functional (TDDFT) study for the ground-state as well as the excited states corresponding to the (6s2+6s6p), (6s2+6s7s) and (6s2+6s7p) atomic asymptotes for the mercury dimer Hg2 [1]. I give analyze for its spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian. A comparison with the literature is given as far as available. Our result is excellent for the most of the lower excited states and very encouraging for the higher excited states, it shows generally good agreements with experimental results and outperforms other theoretical results. This enables us to give a detailed analysis of the spectrum of the Hg2 including a comparative analysis with the lighter dimers of the group 12, Cd2 and Zn2, especially for the relativistic effects, the spin-orbit interaction, and the performance of CAMB3LYP functional approximation and is enlightened for similar systems. [1] submitted to J. Chem. Phys. (2013).